ID: ALA4555341

Max Phase: Preclinical

Molecular Formula: C85H130N14O27

Molecular Weight: 1780.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CNC(=O)CCCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C85H130N14O27/c1-3-5-30-60(79(115)91-53-71(103)93-64(48-57-51-89-59-32-25-24-29-58(57)59)81(117)96-61(31-6-4-2)80(116)98-66(50-77(112)113)83(119)97-63(78(86)114)47-56-27-20-19-21-28-56)95-84(120)67(52-90-68(100)34-26-36-75(108)109)99-82(118)65(49-76(110)111)94-73(105)55-126-46-44-124-42-40-88-72(104)54-125-45-43-123-41-39-87-69(101)38-37-62(85(121)122)92-70(102)33-22-17-15-13-11-9-7-8-10-12-14-16-18-23-35-74(106)107/h19-21,24-25,27-29,32,51,60-67,89H,3-18,22-23,26,30-31,33-50,52-55H2,1-2H3,(H2,86,114)(H,87,101)(H,88,104)(H,90,100)(H,91,115)(H,92,102)(H,93,103)(H,94,105)(H,95,120)(H,96,117)(H,97,119)(H,98,116)(H,99,118)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,121,122)/t60-,61-,62-,63-,64-,65-,66-,67-/m0/s1

Standard InChI Key:  VMFFXQXFIYFZKK-OMBHGISSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1780.05

Molecular Weight (Monoisotopic): 1778.9230

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Sensfuss U, Kruse T, Skyggebjerg RB, Uldam HK, Vestergaard B, Huus K, Vinther TN, Reinau ME, Schéele S, Clausen TR..  (2019)  Structure-Activity Relationships and Characterization of Highly Selective, Long-Acting, Peptide-Based Cholecystokinin 1 Receptor Agonists.,  62  (3): [PMID:30624060] [10.1021/acs.jmedchem.8b01558]

Source

Source(1):

• Scientific Literature